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PUBCHEM-ZINC05906056

MMsINC code: MMs03438497

Type: Neutral
Formula: C19H18N2O3S
SMILES:   S\1\C(=C/c2ccc(O)cc2)\C(=O)N(CCOC)/C/1=N\c1ccccc1
InChI:   InChI=1/C19H18N2O3S/c1-24-12-11-21-18(23)17(13-14-7-9-16(22)10-8-14)25-19(21)20-15-5-3-2-4-6-15/h2-10,13,22H,11-12H2,1H3/b17-13+,20-19+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=105.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.43 g/mol  logS: -4.68399  SlogP: 3.6426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130123  Sterimol/B1: 2.03608  Sterimol/B2: 3.96794  Sterimol/B3: 5.04305
  Sterimol/B4: 8.19846  Sterimol/L: 15.6487 
 
 Surface and Volume Properties
  Accessible surface: 586.616  Positive charged surface: 365.769  Negative charged surface: 220.847  Volume: 329.5
  Hydrophobic surface: 461.477  Hydrophilic surface: 125.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.